bialaphos_CONF81_water

Title:	bialaphos_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357768
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF81_water
P	2.904505	-1.421441	0.508770
O	2.551447	0.046639	-0.034395
O	2.219105	-1.789853	1.805885
O	-1.816998	-1.595433	-0.761518
O	0.115757	0.976019	-0.436328
O	-2.455024	5.177644	-1.042285
O	-3.122299	4.116712	0.806333
N	-0.516818	-1.310585	1.051361
N	-0.699264	-4.188442	-1.131904
N	-1.897962	1.830655	0.091527
C	1.139580	-2.585489	-1.412406
C	0.029456	-3.119637	-0.476748
C	2.554836	-2.586576	-0.835916
C	-0.861540	-1.950639	-0.073432
C	-1.099937	-0.038592	1.391017
C	4.690273	-1.345668	0.667338
C	-0.911125	0.955189	0.249716
C	-0.436644	0.518109	2.645327
C	-1.869931	2.909865	-0.866615
C	-2.509965	2.512653	-2.196468
C	-2.554459	4.116737	-0.258540
H	1.156871	-3.233302	-2.289960
H	0.896852	-1.589065	-1.789833
H	0.488625	-3.539543	0.421429
H	3.260969	-2.355933	-1.637749
H	2.817302	-3.583186	-0.470623
H	-2.169613	-0.159611	1.583374
H	0.356721	-1.569397	1.509169
H	5.162519	-1.033813	-0.263135
H	5.073342	-2.329164	0.938074
H	4.961899	-0.642565	1.454983
H	-1.431966	-4.520405	-0.515339
H	-1.175028	-3.811597	-1.944223
H	-0.890233	1.466758	2.926524
H	-0.566337	-0.173161	3.477359
H	0.631134	0.678754	2.493281
H	-0.827573	3.184664	-1.044935
H	-2.724635	1.729730	0.663991
H	1.588006	0.277701	-0.134507
H	-3.569754	2.289563	-2.073354
H	-2.404671	3.301979	-2.938310
H	-2.014658	1.623184	-2.583511
H	-2.911502	5.935886	-0.643674

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C16	1.794395
P1	O2	1.604661
P1	O3	1.512616
P1	C13	1.813281
O2	H39	0.995807
O4	C14	1.229851
O5	C17	1.235142
O6	C21	1.322750
O6	H43	0.970667
O7	C21	1.206813
N8	H28	1.019628
N8	C14	1.339277
N8	C15	1.439917
N9	H32	1.013511
N9	H33	1.014015
N9	C12	1.450037
N10	H38	1.010589
N10	C19	1.443439
N10	C17	1.328650
C11	C12	1.546979
C11	H22	1.090899
C11	H23	1.092808
C11	C13	1.528166
C12	H24	1.092648
C12	C14	1.524170
C13	H25	1.093049
C13	H26	1.093416
C15	C17	1.525063
C15	H27	1.093551
C15	C18	1.524194
C16	H31	1.090192
C16	H29	1.089059
C16	H30	1.089635
C18	H35	1.089473
C18	H36	1.090447
C18	H34	1.088462
C19	C21	1.514884
C19	H37	1.092622
C19	C20	1.528375
C20	H40	1.089990
C20	H41	1.088325
C20	H42	1.089168

Solvation input


CPCM Dielectric	-0.06814460Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73769410	Eh
Nuclear Repulsion	2068.06940393	Eh
Electronic Energy	-3457.80709803	Eh
One Electron Energy	-6018.68514673	Eh
Two Electron Energy	2560.87804870	Eh
Potential Energy	-2774.15967824	Eh
Kinetic Energy	1384.42198414	Eh
Virial Ratio	2.00383966
Dispersion correction	-0.024722257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32001	-3.29769	0.02232
y	-6.20219	7.60727	1.40507
z	-3.40490	2.86650	-0.53839
μ [Debye]			3.82505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.7376941	Eh
Final Single Point Energy	-1389.76241636
CPCM Dielectric	-0.0681446	Eh
Nuclear Repulsion	2068.06940393	Eh
Dispersion correction	-0.024722257	Eh

Report data

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